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Title: Materials Data on CuPH6NO5 by Materials Project

Abstract

CuPH2O5NH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 2.01–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2-more » site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-510292
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuPH6NO5; Cu-H-N-O-P
OSTI Identifier:
1262876
DOI:
https://doi.org/10.17188/1262876

Citation Formats

The Materials Project. Materials Data on CuPH6NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262876.
The Materials Project. Materials Data on CuPH6NO5 by Materials Project. United States. doi:https://doi.org/10.17188/1262876
The Materials Project. 2020. "Materials Data on CuPH6NO5 by Materials Project". United States. doi:https://doi.org/10.17188/1262876. https://www.osti.gov/servlets/purl/1262876. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262876,
title = {Materials Data on CuPH6NO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPH2O5NH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 2.01–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms.},
doi = {10.17188/1262876},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}